1-(1,1,2,2,3,3,4,4-octafluorobutylsulfanyl)octane

C12H18F8S — CID 15711444

IUPAC1-(1,1,2,2,3,3,4,4-octafluorobutylsulfanyl)octane
SMILESCCCCCCCCSC(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C12H18F8S/c1-2-3-4-5-6-7-8-21-12(19,20)11(17,18)10(15,16)9(13)14/h9H,2-8H2,1H3
InChIKeyWBDODELWUVUIQY-UHFFFAOYSA-N
MW346.33 g/mol
LogP6.21
Rot. Bonds11

About 1-(1,1,2,2,3,3,4,4-octafluorobutylsulfanyl)octane

1-(1,1,2,2,3,3,4,4-octafluorobutylsulfanyl)octane (PubChem CID 15711444) has the molecular formula C12H18F8S and a molecular weight of 346.33 g/mol. Its IUPAC name is 1-(1,1,2,2,3,3,4,4-octafluorobutylsulfanyl)octane.

Molecular Properties

Compound Name1-(1,1,2,2,3,3,4,4-octafluorobutylsulfanyl)octane
PubChem CID15711444
Molecular FormulaC12H18F8S
Molecular Weight346.33 g/mol
Exact Mass346.10
IUPAC Name1-(1,1,2,2,3,3,4,4-octafluorobutylsulfanyl)octane
SMILESCCCCCCCCSC(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C12H18F8S/c1-2-3-4-5-6-7-8-21-12(19,20)11(17,18)10(15,16)9(13)14/h9H,2-8H2,1H3
InChIKeyWBDODELWUVUIQY-UHFFFAOYSA-N
XLogP6.21
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.33
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

4-[(3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctyl)thio]butane-1-thiol
CID 85791444
Bis[2-(heptadecafluorooctyl)ethyl] sulfide
CID 11274953
Octyl (trifluoromethyl) sulfide
CID 10680150
Methyl(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl) sulfide
CID 11202964
1-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-Pentadecafluoroheptylsulfanyl)octane
CID 10505969
1-[(Trifluoromethyl)sulfanyl]heptane
CID 12670658
1-(Trifluoromethylsulfanyl)undecane
CID 141487428
trans-(1R,2R)-1-fluoro-2-methylsulfanylcyclododecane
CID 14113329
cis-(1R,2S)-1-fluoro-2-methylsulfanylcyclododecane
CID 21610094
1-(Trifluoromethylsulfanyl)hexadecane
CID 102158035
5-(Trifluoromethylsulfanyl)nonane
CID 125500564
5-(Trifluoromethylsulfanyl)pentadecane
CID 138974576

Frequently Asked Questions

What is the IUPAC name of 1-(1,1,2,2,3,3,4,4-octafluorobutylsulfanyl)octane?
The IUPAC name of 1-(1,1,2,2,3,3,4,4-octafluorobutylsulfanyl)octane (CID 15711444) is 1-(1,1,2,2,3,3,4,4-octafluorobutylsulfanyl)octane.
What is the SMILES notation for 1-(1,1,2,2,3,3,4,4-octafluorobutylsulfanyl)octane?
The canonical SMILES for 1-(1,1,2,2,3,3,4,4-octafluorobutylsulfanyl)octane is CCCCCCCCSC(F)(F)C(F)(F)C(F)(F)C(F)F.
What is the InChIKey of 1-(1,1,2,2,3,3,4,4-octafluorobutylsulfanyl)octane?
The InChIKey is WBDODELWUVUIQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F8S/c1-2-3-4-5-6-7-8-21-12(19,20)11(17,18)10(15,16)9(13)14/h9H,2-8H2,1H3.
What are the key properties of 1-(1,1,2,2,3,3,4,4-octafluorobutylsulfanyl)octane?
1-(1,1,2,2,3,3,4,4-octafluorobutylsulfanyl)octane has a molecular weight of 346.33 g/mol, XLogP of 6.21, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1,2,2,3,3,4,4-octafluorobutylsulfanyl)octane is sourced from PubChem (CID 15711444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).